Cyclododecane

Introduction

CAS No. :	294-62-2	MDL No. :	MFCD00014258
Formula :	C12H24	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DDTBPAQBQHZRDW-UHFFFAOYSA-N
M.W :	168.32	Pubchem ID :	9268
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.68
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.01
Log Po/w (XLOGP3) :	4.1
Log Po/w (WLOGP) :	4.68
Log Po/w (MLOGP) :	5.0
Log Po/w (SILICOS-IT) :	4.0
Consensus Log Po/w :	4.16

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.47
Solubility :	0.0575 mg/ml ; 0.000342 mol/l
Class :	Soluble
Log S (Ali) :	-3.81
Solubility :	0.0263 mg/ml ; 0.000156 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.21
Solubility :	0.103 mg/ml ; 0.000611 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.21

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P273-P301+P312+P330-P501	UN#:	N/A
Hazard Statements:	H302-H413	Packing Group:	N/A
GHS Pictogram:

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